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NCID-ZINC01631055

 MMsINC code: MMs02276122
Type: Ionized
Formula: C9H16NO4-
SMILES:   O=C([O-])C([NH3+])C(CC(C)C)CC(=O)[O-]
InChI:   InChI=1/C9H17NO4/c1-5(2)3-6(4-7(11)12)8(10)9(13)14/h5-6,8H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/p-1/t6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.50867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.60121  SlogP: -2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236269  Sterimol/B1: 2.5634  Sterimol/B2: 4.63534  Sterimol/B3: 4.7893
  Sterimol/B4: 5.17577  Sterimol/L: 10.292 
 
 Surface and Volume Properties
  Accessible surface: 390.146  Positive charged surface: 230.787  Negative charged surface: 159.359  Volume: 193.75
  Hydrophobic surface: 159.613  Hydrophilic surface: 230.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02276121
NCID-ZINC01631055